Molecule

ID:45692

General Information
Structure
MolImage
Molecular Formula
C₅H₆Cl₃NO₃
Molecular Mass
234.46504
Exact Mass
232.9413261
Charge
0
InChI
InChI=1S/C5H6Cl3NO3/c1-9(2-3(10)11)4(12)5(6,7)8/h2H2,1H3,(H,10,11)
InChIKey
FNELUBQIJXOFCS-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C(Cl)(Cl)Cl)CC(=O)O
Isomeric Smiles
C(=O)(C(Cl)(Cl)Cl)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
2.978022
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8351289
LogD (pH = 7.4)
-2.8297076
Log P
0.64743555
Molar Refractivity
45.8585
Polarizability
17.684406
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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